:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :GAP : -99999. Ry = -9999. eV ( metallic ) Bandranges (emin - emax) and occupancy: :BAN00074: 74 0.476386 0.502037 2.00000000 :BAN00075: 75 0.481580 0.506585 2.00000000 :BAN00076: 76 0.484684 0.511887 2.00000000 :BAN00077: 77 0.488340 0.518711 2.00000000 :BAN00078: 78 0.501492 0.529548 2.00000000 :BAN00079: 79 0.511041 0.533533 2.00000000 :BAN00080: 80 0.513126 0.538399 2.00000000 :BAN00081: 81 0.774877 0.837905 1.87238201 :BAN00082: 82 0.783437 0.845073 1.26476368 :BAN00083: 83 0.789064 0.860069 0.56065614 :BAN00084: 84 0.805318 0.861396 0.30219817 :BAN00085: 85 0.842809 0.870374 0.00000000 :BAN00086: 86 0.849851 0.871364 0.00000000 :BAN00087: 87 0.860016 0.886172 0.00000000 :BAN00088: 88 0.865858 0.891735 0.00000000 :BAN00089: 89 0.873379 0.899123 0.00000000 Energy to separate low and high energystates: 0.20686 :NOE : NUMBER OF ELECTRONS = 164.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.8268415351 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 ZZ= 22.000 Ti1 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 9.551998 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0693 5.9422 1.4958 0.0369 1.9799 1.9808 1.9817 0.2987 0.2986 0.3272 0.2976 0.2739 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9870 -3.4308 5.7785 -1.7062 0.0479 -0.6076 0.0048 -0.5987 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0836 0.3124 0.1648 0.3866 1.4477 0.5441 0.0307 0.4560 QXX QXY QYY QZZ UP TO R :VZZ001: 0.15372 0.72848 -0.32650 0.17279 2.010 :POS002: ATOM -2 POSITION = 0.96770 0.75000 0.50510 MULTIPLICITY = 4 ZZ= 57.000 La1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 7.706512 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9249 5.2128 0.3610 0.1998 1.7402 1.7363 1.7373 0.0584 0.0803 0.0620 0.0763 0.0839 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8813 -1.6327 4.9314 -0.4459 0.0144 -0.6191 0.0048 -0.6144 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0442 0.3562 0.2818 0.4061 0.3471 0.4227 0.1951 0.5689 QXX QXY QYY QZZ UP TO R :VZZ002: -3.43386 -8.70269 2.01444 1.41942 2.440 :POS003: ATOM -3 POSITION = 0.50880 0.75000 0.43040 MULTIPLICITY = 4 ZZ= 8.000 O 1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 5.705206 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7087 3.9708 0.0207 0.0048 1.3224 1.3011 1.3473 0.0048 0.0044 0.0000 0.0059 0.0060 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.6955 -0.6393 0.0443 -0.7985 0.0052 -1.2633 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0135 0.4061 3.9260 0.4082 0.0136 0.6057 0.0001 0.5416 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17811 0.17772 1.44833 -1.27017 1.780 :POS004: ATOM -4 POSITION = 0.71390 0.96320 0.78500 MULTIPLICITY = 8 ZZ= 8.000 O 2 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 5.700663 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7078 3.9682 0.0196 0.0048 1.3304 1.3111 1.3266 0.0053 0.0040 0.0046 0.0048 0.0046 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6946 -0.6371 0.0419 -0.8103 0.0048 -1.2892 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0129 0.4059 3.9277 0.4098 0.0132 0.6019 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ004: -0.48937 -0.53451 0.60374 -0.11440 1.780 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 163.999999 :SUM : SUM OF EIGENVALUES = -76.086171015